methyl 4-(2-chlorophenyl)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]carbamoyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate

C28H34ClN3O4 — CID 91396816

About methyl 4-(2-chlorophenyl)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]carbamoyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate

methyl 4-(2-chlorophenyl)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]carbamoyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate (PubChem CID 91396816) has the molecular formula C28H34ClN3O4 and a molecular weight of 512.05 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]carbamoyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-chlorophenyl)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]carbamoyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate
• PubChem CID: 91396816
• Molecular Formula: C28H34ClN3O4
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.22
• IUPAC Name: methyl 4-(2-chlorophenyl)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]carbamoyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate
• SMILES: COC(=O)C1C(C)=NC(C)=C(C(=O)NCC(C)(C)NCC(O)c2ccccc2)C1c1ccccc1Cl
• InChI: InChI=1S/C28H34ClN3O4/c1-17-23(25(20-13-9-10-14-21(20)29)24(18(2)32-17)27(35)36-5)26(34)30-16-28(3,4)31-15-22(33)19-11-7-6-8-12-19/h6-14,22,24-25,31,33H,15-16H2,1-5H3,(H,30,34)
• InChIKey: VCWCIFNQDIBFHO-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 100.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]carbamoyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate?

The IUPAC name of methyl 4-(2-chlorophenyl)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]carbamoyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate (CID 91396816) is methyl 4-(2-chlorophenyl)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]carbamoyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for methyl 4-(2-chlorophenyl)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]carbamoyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate?

The canonical SMILES for methyl 4-(2-chlorophenyl)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]carbamoyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)NCC(C)(C)NCC(O)c2ccccc2)C1c1ccccc1Cl.

What is the InChIKey of methyl 4-(2-chlorophenyl)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]carbamoyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate?

The InChIKey is VCWCIFNQDIBFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O4/c1-17-23(25(20-13-9-10-14-21(20)29)24(18(2)32-17)27(35)36-5)26(34)30-16-28(3,4)31-15-22(33)19-11-7-6-8-12-19/h6-14,22,24-25,31,33H,15-16H2,1-5H3,(H,30,34).

What are the key properties of methyl 4-(2-chlorophenyl)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]carbamoyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate?

methyl 4-(2-chlorophenyl)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]carbamoyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate has a molecular weight of 512.05 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-chlorophenyl)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]carbamoyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 91396816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).